gtinv-182 (Al-Y-2022-07-21)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Al
0.25	-0.4396	icsd-104506-10-[Ni3Sn]
0.25	-0.4396	icsd-260285-10-[UCl3]
0.3333	-0.536	icsd-246555-01-[Co2Nd]
0.6	-0.3581	icsd-639227-10-[Si2U3]
1.0	0.0	Y

The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.

Equation of state for each structure

Prototype structure energy

Phonon density of states

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-633467-01-[FeSe(tP2)]	-4.21834	-4.21981
icsd-59508-01-[AuCu]	-4.21834	-4.21979
icsd-108707-01-[HgMn]	-4.21834	-4.21979
icsd-42428-01-[Fe3Pt]	-4.21834	-4.21964
icsd-106325-01-[BiIn]	-4.21833	-4.21966
icsd-650527-01-[CsCl]	-4.21832	-4.21974
icsd-102712-01-[CoU]	-4.21799	-4.21957
icsd-161133-10-[Fe2Si(HT)]	-4.21662	-4.21878
icsd-105948-01-[InNi2]	-4.21662	-4.21878
icsd-246555-01-[Co2Nd]	-4.21214	-4.21184
icsd-639227-10-[Si2U3]	-4.21121	-4.21158
icsd-629380-10-[Al3Os2]	-4.20323	-4.20371
icsd-639879-10-[In5In4]	-4.20125	-4.20301
icsd-105726-01-[Pd5Ti3]	-4.20019	-4.2007
icsd-625334-10-[Laves(2H)-MgZn2]	-4.19917	-4.19922
icsd-58471-01-[CuZr2]	-4.19448	-4.19504
icsd-58607-10-[Au2Ti]	-4.19447	-4.19504
icsd-652553-10-[AlCr2-MoSi2]	-4.19446	-4.19504
icsd-611176-01-[Fe2P]	-4.18358	-4.18349
icsd-260285-01-[UCl3]	-4.18286	-4.18406
icsd-104506-01-[Ni3Sn]	-4.18285	-4.18404
icsd-649037-01-[Ni3Ti]	-4.17601	-4.1661
icsd-181127-10-[Auricupride-AuCu3]	-4.17361	-4.1732
icsd-99787-10-[Fe3Pt]	-4.17361	-4.1732
icsd-648572-01-[CuInPt2]	-4.17361	-4.1732
icsd-609153-01-[AlPt3]	-4.17361	-4.1732
icsd-69199-01-[U3Si]	-4.17361	-4.17322
icsd-103995-01-[Ga3Ti2]	-4.17275	-4.17305
icsd-97006-10-[InMg2]	-4.16878	-4.16996
icsd-59586-10-[Pd5Th3]	-4.15439	-4.15436
icsd-416747-01-[Al3Zr]	-4.15341	-4.15672
icsd-640726-10-[CuSmP2]	-4.15341	-4.15672
icsd-643301-01-[Au3Cd]	-4.15336	-4.15672
icsd-155842-10-[Co5Fe11]	-4.14589	-4.1531
icsd-420250-01-[LiPd2Tl]	-4.13309	-4.13242
icsd-105191-01-[Al3Ti]	-4.13309	-4.13242
icsd-16606-01-[Nb3Te4]	-4.13091	-4.13733
icsd-409859-10-[La2Sb]	-4.13084	-4.13338
icsd-59586-01-[Pd5Th3]	-4.12847	-4.12899
icsd-30446-01-[Fe2B]	-4.1226	-4.12178
icsd-409859-01-[La2Sb]	-4.119	-4.11901
icsd-610464-10-[PbClF/Cu2Sb]	-4.1178	-4.11404
icsd-107998-10-[MoNi4]	-4.11213	-4.1137
icsd-42773-10-[IrGe4]	-4.10787	-4.12692
icsd-610464-01-[PbClF/Cu2Sb]	-4.09837	-4.09823
icsd-103995-10-[Ga3Ti2]	-4.09614	-4.09607
icsd-16606-10-[Nb3Te4]	-4.09393	-4.10372
icsd-629406-10-[Cu4Ti3]	-4.09197	-4.09612
icsd-105521-10-[Al5W]	-4.09181	-4.0914
icsd-648748-10-[Pd4Se]	-4.08716	-4.08624
icsd-639879-01-[In5In4]	-4.08019	-4.07913
icsd-16504-01-[CrSi2]	-4.0709	-4.06793
icsd-185626-10-[Al3Ni2]	-4.06854	-4.06102
icsd-105636-01-[PbU]	-4.0644	-4.06424
icsd-611457-01-[NbAs]	-4.0644	-4.06424
icsd-240119-01-[AlLi]	-4.06427	-4.0642
icsd-260285-10-[UCl3]	-4.05347	-4.05345
icsd-104506-10-[Ni3Sn]	-4.05347	-4.05347
icsd-649037-10-[Ni3Ti]	-4.04521	-4.04924
icsd-167735-10-[Ru2B3]	-4.04171	-4.04169
icsd-629380-01-[Al3Os2]	-4.04098	-4.04161
icsd-609153-10-[AlPt3]	-4.03826	-4.03834
icsd-99787-01-[Fe3Pt]	-4.03826	-4.03847
icsd-648572-10-[CuInPt2]	-4.03826	-4.03848
icsd-181127-01-[Auricupride-AuCu3]	-4.03826	-4.03848
icsd-69199-10-[U3Si]	-4.03824	-4.03833
icsd-188260-10-[Heusler-AlCu2Mn]	-4.03695	-4.03185
icsd-189695-01-[CuHg2Ti]	-4.03694	-4.03184
icsd-69557-10-[CdI2(hP9)]	-4.03375	-4.03416
icsd-150584-10-[Fe13Ge3]	-4.0331	-4.0385
icsd-5258-01-[FeSi2]	-4.02386	-4.02466
icsd-161109-01-[CoSn]	-4.02377	-4.02187
icsd-155842-01-[Co5Fe11]	-4.00817	-4.00249
icsd-635642-01-[Hg5Mn2]	-4.00714	-4.01497
icsd-635208-10-[CoGa3]	-4.00414	-4.02026
icsd-105726-10-[Pd5Ti3]	-3.9997	-3.99949
icsd-659806-01-[GeTe(subcell)]	-3.98342	-3.98334
icsd-52294-01-[GeTe(supercell)]	-3.98342	-3.98334
icsd-639037-01-[HgIn]	-3.98342	-3.98334
icsd-611618-01-[TiAs]	-3.98294	-3.98361
icsd-618702-01-[ScTe]	-3.98294	-3.98361
icsd-638227-10-[Fluorite-CaF2]	-3.982	-3.98274
icsd-168897-01-[LaI]	-3.98174	-3.98239
icsd-626692-01-[Nickeline-NiAs]	-3.98174	-3.98239
icsd-248490-10-[Pt2Si]	-3.98174	-3.98282
icsd-169457-10-[ZrH2]	-3.98171	-3.98283
icsd-629406-01-[Cu4Ti3]	-3.98005	-3.97712
icsd-416747-10-[Al3Zr]	-3.97227	-3.9745
icsd-640726-01-[CuSmP2]	-3.97225	-3.9745
icsd-643301-10-[Au3Cd]	-3.97224	-3.9745
icsd-106786-10-[Hg2Pt]	-3.96227	-3.96465
icsd-635060-01-[Fersilicite-FeSi]	-3.94808	-3.94861
icsd-239-01-[Cu3Se2]	-3.93765	-3.93761
icsd-58471-10-[CuZr2]	-3.93316	-3.93306
icsd-58607-01-[Au2Ti]	-3.93315	-3.93306
icsd-652553-01-[AlCr2-MoSi2]	-3.93315	-3.93305
icsd-659829-10-[Al2Li3]	-3.93301	-3.93525
icsd-105191-10-[Al3Ti]	-3.91075	-3.91053
icsd-420250-10-[LiPd2Tl]	-3.91075	-3.91053
icsd-161133-01-[Fe2Si(HT)]	-3.90826	-3.90822
icsd-105948-10-[InNi2]	-3.90825	-3.90822
icsd-100654-01-[BiSe]	-3.90371	-3.90314
icsd-644708-01-[WC]	-3.90283	-3.90269
icsd-659856-01-[LiPt]	-3.90283	-3.90269
icsd-55492-01-[BaPt]	-3.89202	-3.89247
icsd-239-10-[Cu3Se2]	-3.88217	-3.88242
icsd-618295-01-[MoC1-x]	-3.87976	-3.87919
icsd-659829-01-[Al2Li3]	-3.86823	-3.86497
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.85259	-3.85242
icsd-635642-10-[Hg5Mn2]	-3.78815	-3.7906
icsd-639227-01-[Si2U3]	-3.7733	-3.77289
icsd-30446-10-[Fe2B]	-3.76394	-3.76461
icsd-16504-10-[CrSi2]	-3.76121	-3.76001
icsd-185626-01-[Al3Ni2]	-3.75993	-3.76351
icsd-42773-01-[IrGe4]	-3.75498	-3.75898
icsd-181788-01-[NaCl]	-3.75026	-3.74928
icsd-42472-01-[CoO]	-3.75026	-3.74927
icsd-107998-01-[MoNi4]	-3.74543	-3.74596
icsd-648748-01-[Pd4Se]	-3.73802	-3.73777
icsd-103775-01-[NaTl]	-3.7256	-3.72162
icsd-106786-01-[Hg2Pt]	-3.70932	-3.70928
icsd-69557-01-[CdI2(hP9)]	-3.7055	-3.70664
icsd-150584-01-[Fe13Ge3]	-3.70543	-3.70261
icsd-5258-10-[FeSi2]	-3.70083	-3.70065
icsd-188260-01-[Heusler-AlCu2Mn]	-3.69249	-3.69048
icsd-189695-10-[CuHg2Ti]	-3.69249	-3.69048
icsd-58745-01-[Fe6Ge6Mg]	-3.6891	-3.69515
icsd-424636-10-[MnGa4]	-3.66912	-3.67028
icsd-108762-10-[Hg4Pt]	-3.66911	-3.67028
icsd-639148-10-[NiHg4]	-3.66911	-3.67028
icsd-262070-01-[AlLi(hP8)]	-3.6684	-3.66834
icsd-105521-01-[Al5W]	-3.62495	-3.6245
icsd-611176-10-[Fe2P]	-3.61226	-3.63388
icsd-655706-10-[Cu2Te(HT)]	-3.60649	-3.60608
icsd-625334-01-[Laves(2H)-MgZn2]	-3.55847	-3.55891
icsd-73839-01-[Ni3S2]	-3.55639	-3.5551
icsd-167735-01-[Ru2B3]	-3.5406	-3.54062
icsd-58745-10-[Fe6Ge6Mg]	-3.53596	-3.52861
icsd-246555-10-[Co2Nd]	-3.5318	-3.53207
icsd-73839-10-[Ni3S2]	-3.48589	-3.48658
icsd-97006-01-[InMg2]	-3.46912	-3.46769
icsd-248490-01-[Pt2Si]	-3.43507	-3.43391
icsd-169457-01-[ZrH2]	-3.43507	-3.43395
icsd-638227-01-[Fluorite-CaF2]	-3.43507	-3.43409
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.39557	-3.39562
icsd-655706-01-[Cu2Te(HT)]	-3.31102	-3.31
icsd-635208-01-[CoGa3]	-3.22699	-3.22646
icsd-639148-01-[NiHg4]	-2.8831	-2.88097
icsd-108762-01-[Hg4Pt]	-2.8831	-2.88097
icsd-424636-01-[MnGa4]	-2.8831	-2.88097

Lattice parameters (CoU(Ba)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.354	7.203	7.203	7.203	90.0	90.0	90.0
DFT	23.376	7.205	7.205	7.205	90.0	90.0	90.0

Elastic constants (CoU(Ba)(x=0.50))

1	2	3	4	5	6
99.1	74.8	74.8	0.0	0.0	0.0
74.8	99.1	74.8	0.0	0.0	0.0
74.8	74.8	99.1	0.0	0.0	0.0
0.0	0.0	0.0	51.8	0.0	0.0
0.0	0.0	0.0	0.0	51.8	0.0
0.0	0.0	0.0	0.0	0.0	51.8

Lattice parameters (InNi2(B82)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.55	5.603	4.298	5.815	90.0	90.0	112.55
DFT	21.045	4.935	4.935	5.986	90.0	90.0	120.0

Elastic constants (InNi2(B82)(x=0.33))

1	2	3	4	5	6
152.0	44.2	27.2	0.0	0.0	-2.8
44.2	131.9	43.4	0.0	0.0	12.9
27.2	43.4	116.8	0.0	0.0	-8.1
0.0	0.0	0.0	46.2	-6.3	0.0
0.0	0.0	0.0	-6.3	33.6	0.0
-2.8	12.9	-8.1	0.0	0.0	48.8

Lattice parameters (WC(Bh)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.202	3.477	3.477	4.813	90.0	90.0	120.0
DFT	25.275	3.46	3.46	4.875	90.0	90.0	120.0

Elastic constants (WC(Bh)(x=0.50))

1	2	3	4	5	6
48.0	40.4	41.5	0.0	0.0	0.0
40.4	48.0	41.5	0.0	0.0	0.0
41.5	41.5	124.4	0.0	0.0	0.0
0.0	0.0	0.0	38.5	0.0	0.0
0.0	0.0	0.0	0.0	38.5	0.0
0.0	0.0	0.0	0.0	0.0	3.8

Lattice parameters (MoNi4(D1a)(x=0.20))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.777	6.676	7.233	4.249	90.0	90.0	105.44
DFT	19.503	6.859	6.859	4.146	90.0	90.0	90.0

Elastic constants (MoNi4(D1a)(x=0.20))

1	2	3	4	5	6
81.4	32.1	69.8	0.0	0.0	-2.3
32.1	157.4	46.1	0.0	0.0	12.3
69.8	46.1	125.7	0.0	0.0	10.5
0.0	0.0	0.0	19.0	7.3	0.0
0.0	0.0	0.0	7.3	52.5	0.0
-2.3	12.3	10.5	0.0	0.0	18.3

Lattice parameters (Al3Ti(D022)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.384	4.715	4.715	9.856	90.0	90.0	90.0
DFT	27.213	4.696	4.696	9.874	90.0	90.0	90.0

Elastic constants (Al3Ti(D022)(x=0.75))

1	2	3	4	5	6
65.9	67.2	45.3	0.0	0.0	0.0
67.2	65.9	45.3	0.0	0.0	0.0
45.3	45.3	96.3	0.0	0.0	0.0
0.0	0.0	0.0	36.8	0.0	0.0
0.0	0.0	0.0	0.0	36.8	0.0
0.0	0.0	0.0	0.0	0.0	36.9

Lattice parameters (CsCl(B2)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.354	3.601	3.601	3.601	90.0	90.0	90.0
DFT	23.308	3.599	3.599	3.599	90.0	90.0	90.0

Elastic constants (CsCl(B2)(x=0.50))

1	2	3	4	5	6
99.1	74.8	74.8	0.0	0.0	0.0
74.8	99.1	74.8	0.0	0.0	0.0
74.8	74.8	99.1	0.0	0.0	0.0
0.0	0.0	0.0	51.8	0.0	0.0
0.0	0.0	0.0	0.0	51.8	0.0
0.0	0.0	0.0	0.0	0.0	51.8

Lattice parameters (AuCu3(L12)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.349	4.262	4.262	4.262	90.0	90.0	90.0
DFT	19.255	4.255	4.255	4.255	90.0	90.0	90.0

Elastic constants (AuCu3(L12)(x=0.25))

1	2	3	4	5	6
150.1	38.9	38.9	0.0	0.0	0.0
38.9	150.1	38.9	0.0	0.0	0.0
38.9	38.9	150.1	0.0	0.0	0.0
0.0	0.0	0.0	68.8	0.0	0.0
0.0	0.0	0.0	0.0	68.8	0.0
0.0	0.0	0.0	0.0	0.0	68.8

Lattice parameters (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.495	4.194	4.194	7.334	90.0	90.0	90.0
DFT	21.511	4.184	4.184	7.372	90.0	90.0	90.0

Elastic constants (Cu2Sb(C38)(x=0.33))

1	2	3	4	5	6
117.3	68.0	46.2	0.0	0.0	0.0
68.0	117.3	46.2	0.0	0.0	0.0
46.2	46.2	117.6	0.0	0.0	0.0
0.0	0.0	0.0	42.9	0.0	0.0
0.0	0.0	0.0	0.0	42.9	0.0
0.0	0.0	0.0	0.0	0.0	70.5

Lattice parameters (Al3Zr(D023)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.337	4.755	4.755	19.342	90.0	90.0	90.0
DFT	27.204	4.718	4.718	19.552	90.0	90.0	90.0

Elastic constants (Al3Zr(D023)(x=0.75))

1	2	3	4	5	6
85.8	45.1	47.3	0.0	0.0	0.0
45.1	85.8	47.3	0.0	0.0	0.0
47.3	47.3	98.6	0.0	0.0	0.0
0.0	0.0	0.0	38.0	0.0	0.0
0.0	0.0	0.0	0.0	38.0	0.0
0.0	0.0	0.0	0.0	0.0	36.0

Lattice parameters (FeSi(B20)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.999	5.848	5.848	5.848	90.0	90.0	90.0
DFT	24.953	5.844	5.844	5.844	90.0	90.0	90.0

Elastic constants (FeSi(B20)(x=0.50))

1	2	3	4	5	6
-26.6	102.1	102.1	0.0	0.0	0.0
102.1	-26.6	102.1	0.0	0.0	0.0
102.1	102.1	-26.6	0.0	0.0	0.0
0.0	0.0	0.0	-617479.2	0.0	0.0
0.0	0.0	0.0	0.0	-617479.2	0.0
0.0	0.0	0.0	0.0	0.0	-617479.2

Lattice parameters (Si2U3(D5a)(x=0.40))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.911	8.454	8.454	3.486	90.0	90.0	90.0
DFT	24.92	8.332	8.332	3.59	90.0	90.0	90.0

Elastic constants (Si2U3(D5a)(x=0.40))

1	2	3	4	5	6
18.9	118.4	37.2	0.0	0.0	0.0
118.4	18.9	37.2	0.0	0.0	0.0
37.2	37.2	84.7	0.0	0.0	0.0
0.0	0.0	0.0	31.8	0.0	0.0
0.0	0.0	0.0	0.0	31.8	0.0
0.0	0.0	0.0	0.0	0.0	48.0

Lattice parameters (Ni3Sn(D019)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.743	6.265	6.265	4.647	90.0	90.0	120.0
DFT	19.723	6.287	6.287	4.609	90.0	90.0	120.0

Elastic constants (Ni3Sn(D019)(x=0.25))

1	2	3	4	5	6
119.8	44.3	65.4	0.0	0.0	0.0
44.3	119.8	65.4	0.0	0.0	0.0
65.4	65.4	142.5	0.0	0.0	0.0
0.0	0.0	0.0	64.2	0.0	0.0
0.0	0.0	0.0	0.0	64.2	0.0
0.0	0.0	0.0	0.0	0.0	37.8

Lattice parameters (Fe2P(C22)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.046	8.589	8.589	3.81	90.0	90.0	120.0
DFT	26.972	8.672	8.672	3.727	90.0	90.0	120.0

Elastic constants (Fe2P(C22)(x=0.67))

1	2	3	4	5	6
110.3	53.5	60.3	0.0	0.0	0.0
53.5	110.3	60.3	0.0	0.0	0.0
60.3	60.3	74.3	0.0	0.0	0.0
0.0	0.0	0.0	35.1	0.0	0.0
0.0	0.0	0.0	0.0	35.1	0.0
0.0	0.0	0.0	0.0	0.0	28.4

Lattice parameters (Cu2Sb(C38)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.023	4.549	4.549	8.125	90.0	90.0	90.0
DFT	27.931	4.53	4.53	8.165	90.0	90.0	90.0

Elastic constants (Cu2Sb(C38)(x=0.67))

1	2	3	4	5	6
59.0	56.4	39.2	0.0	0.0	0.0
56.4	59.0	39.2	0.0	0.0	0.0
39.2	39.2	80.8	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	40.1

Lattice parameters (Ni3Sn(D019)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.162	6.83	6.83	5.379	90.0	90.0	120.0
DFT	27.103	6.852	6.852	5.333	90.0	90.0	120.0

Elastic constants (Ni3Sn(D019)(x=0.75))

1	2	3	4	5	6
90.7	52.0	48.9	0.0	0.0	0.0
52.0	90.7	48.9	0.0	0.0	0.0
48.9	48.9	105.1	0.0	0.0	0.0
0.0	0.0	0.0	32.4	0.0	0.0
0.0	0.0	0.0	0.0	32.4	0.0
0.0	0.0	0.0	0.0	0.0	19.3

Lattice parameters (Ni3Ti(D024)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.147	6.777	6.777	10.919	90.0	90.0	120.0
DFT	27.273	6.786	6.786	10.943	90.0	90.0	120.0

Elastic constants (Ni3Ti(D024)(x=0.75))

1	2	3	4	5	6
102.1	43.6	39.4	0.0	0.0	0.0
43.6	102.1	39.4	0.0	0.0	0.0
39.4	39.4	110.8	0.0	0.0	0.0
0.0	0.0	0.0	29.5	0.0	0.0
0.0	0.0	0.0	0.0	29.5	0.0
0.0	0.0	0.0	0.0	0.0	29.2

Lattice parameters (Fe2P(C22)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.162	7.661	7.661	3.411	90.0	90.0	94.94
DFT	22.731	8.421	8.421	3.332	90.0	90.0	120.0

Elastic constants (Fe2P(C22)(x=0.33))

1	2	3	4	5	6
124.7	39.4	58.8	0.0	0.0	7.7
39.4	126.9	56.6	0.0	0.0	5.0
58.8	56.6	70.0	0.0	0.0	-12.8
0.0	0.0	0.0	29.1	-1.4	0.0
0.0	0.0	0.0	-1.4	29.3	0.0
7.7	5.0	-12.8	0.0	0.0	27.7

Lattice parameters (MoNi4(D1a)(x=0.80))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.163	7.668	7.668	4.79	90.0	90.0	90.0
DFT	28.173	7.793	7.793	4.639	90.0	90.0	90.0

Elastic constants (MoNi4(D1a)(x=0.80))

1	2	3	4	5	6
97.4	47.5	52.6	0.0	0.0	-9.6
47.5	97.4	52.6	0.0	0.0	9.6
52.6	52.6	79.7	0.0	0.0	0.0
0.0	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.7	0.0
-9.6	9.6	0.0	0.0	0.0	28.9

Lattice parameters (MgZn2(C14)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.318	5.548	5.548	9.147	90.0	90.0	120.0
DFT	20.381	5.535	5.535	9.219	90.0	90.0	120.0

Elastic constants (MgZn2(C14)(x=0.33))

1	2	3	4	5	6
167.5	36.6	44.3	0.0	0.0	0.0
36.6	167.5	44.3	0.0	0.0	0.0
44.3	44.3	157.3	0.0	0.0	0.0
0.0	0.0	0.0	57.0	0.0	0.0
0.0	0.0	0.0	0.0	57.0	0.0
0.0	0.0	0.0	0.0	0.0	65.4

Lattice parameters (CrSi2(C40)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.587	5.716	5.716	8.456	90.0	90.0	120.0
DFT	26.097	5.654	5.654	8.482	90.0	90.0	120.0

Elastic constants (CrSi2(C40)(x=0.67))

1	2	3	4	5	6
74.0	40.8	30.0	0.0	0.0	0.0
40.8	74.0	30.0	0.0	0.0	0.0
30.0	30.0	110.6	0.0	0.0	0.0
0.0	0.0	0.0	-24.8	0.0	0.0
0.0	0.0	0.0	0.0	-24.8	0.0
0.0	0.0	0.0	0.0	0.0	16.6

Lattice parameters (AlCu2Mn(L21)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.75	7.629	7.629	7.629	90.0	90.0	90.0
DFT	27.278	7.585	7.585	7.585	90.0	90.0	90.0

Elastic constants (AlCu2Mn(L21)(x=0.75))

1	2	3	4	5	6
55.5	60.3	60.3	0.0	0.0	0.0
60.3	55.5	60.3	0.0	0.0	0.0
60.3	60.3	55.5	0.0	0.0	0.0
0.0	0.0	0.0	32.7	0.0	0.0
0.0	0.0	0.0	0.0	32.7	0.0
0.0	0.0	0.0	0.0	0.0	32.7

Lattice parameters (InNi2(B82)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.128	5.228	5.228	6.623	90.0	90.0	120.0
DFT	26.493	5.249	5.249	6.663	90.0	90.0	120.0

Elastic constants (InNi2(B82)(x=0.67))

1	2	3	4	5	6
90.5	46.7	33.0	0.0	0.0	0.0
46.7	90.5	33.0	0.0	0.0	0.0
33.0	33.0	109.2	0.0	0.0	0.0
0.0	0.0	0.0	29.3	0.0	0.0
0.0	0.0	0.0	0.0	29.3	0.0
0.0	0.0	0.0	0.0	0.0	21.9

Lattice parameters (AuCu3(L12)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.179	4.773	4.773	4.773	90.0	90.0	90.0
DFT	27.16	4.772	4.772	4.772	90.0	90.0	90.0

Elastic constants (AuCu3(L12)(x=0.75))

1	2	3	4	5	6
90.4	42.1	42.1	0.0	0.0	0.0
42.1	90.4	42.1	0.0	0.0	0.0
42.1	42.1	90.4	0.0	0.0	0.0
0.0	0.0	0.0	36.2	0.0	0.0
0.0	0.0	0.0	0.0	36.2	0.0
0.0	0.0	0.0	0.0	0.0	36.2

Lattice parameters (NiAs(B81)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.317	3.561	3.561	9.22	90.0	90.0	120.0
DFT	25.42	3.577	3.577	9.174	90.0	90.0	120.0

Elastic constants (NiAs(B81)(x=0.50))

1	2	3	4	5	6
64.3	44.4	45.9	0.0	0.0	0.0
44.4	64.3	45.9	0.0	0.0	0.0
45.9	45.9	98.8	0.0	0.0	0.0
0.0	0.0	0.0	48.6	0.0	0.0
0.0	0.0	0.0	0.0	48.6	0.0
0.0	0.0	0.0	0.0	0.0	9.9

Lattice parameters (Al3Ti(D022)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.959	4.17	4.17	9.184	90.0	90.0	90.0
DFT	20.093	4.185	4.185	9.176	90.0	90.0	90.0

Elastic constants (Al3Ti(D022)(x=0.25))

1	2	3	4	5	6
133.2	77.7	58.3	0.0	0.0	0.0
77.7	133.2	58.3	0.0	0.0	0.0
58.3	58.3	135.7	0.0	0.0	0.0
0.0	0.0	0.0	39.3	0.0	0.0
0.0	0.0	0.0	0.0	39.3	0.0
0.0	0.0	0.0	0.0	0.0	86.9

Lattice parameters (Si2U3(D5a)(x=0.60))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.68	7.748	7.748	4.445	90.0	90.0	90.0
DFT	26.373	8.213	8.213	3.91	90.0	90.0	90.0

Elastic constants (Si2U3(D5a)(x=0.60))

1	2	3	4	5	6
105.9	48.9	46.5	0.0	0.0	0.0
48.9	105.9	46.5	0.0	0.0	0.0
46.5	46.5	81.0	0.0	0.0	0.0
0.0	0.0	0.0	50.4	0.0	0.0
0.0	0.0	0.0	0.0	50.4	0.0
0.0	0.0	0.0	0.0	0.0	30.0

Lattice parameters (MgZn2(C14)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.431	8.375	5.113	7.779	90.0	90.0	107.77
DFT	27.463	6.09	6.09	10.261	90.0	90.0	120.0

Elastic constants (MgZn2(C14)(x=0.67))

1	2	3	4	5	6
99.9	35.1	66.2	0.0	0.0	10.6
35.1	85.0	62.3	0.0	0.0	-5.3
66.2	62.3	81.8	0.0	0.0	1.4
0.0	0.0	0.0	33.9	-4.5	0.0
0.0	0.0	0.0	-4.5	21.3	0.0
10.6	-5.3	1.4	0.0	0.0	23.3

Lattice parameters (CrSi2(C40)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.429	5.893	4.556	8.153	90.0	90.0	112.74
DFT	22.509	5.319	5.319	8.269	90.0	90.0	120.0

Elastic constants (CrSi2(C40)(x=0.33))

1	2	3	4	5	6
136.3	42.6	36826.2	0.0	0.0	-16.5
42.6	124.0	25526.0	0.0	0.0	21.2
36826.2	25526.0	119359.4	2409.6	5748.8	5745.8
0.0	0.0	2409.6	9609.4	16349.2	0.0
0.0	0.0	5748.8	16349.2	23020.3	0.0
-16.5	21.2	5745.8	0.0	0.0	42.7

Lattice parameters (NaTl(B32)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.375	7.205	7.205	7.205	90.0	90.0	90.0
DFT	23.414	7.209	7.209	7.209	90.0	90.0	90.0

Elastic constants (NaTl(B32)(x=0.50))

1	2	3	4	5	6
27.1	77.7	77.7	0.0	-32922.9	0.0
77.7	27.1	77.7	0.0	116412.3	0.0
77.7	77.7	27.1	0.0	-22979.3	0.0
0.0	0.0	0.0	-46171.0	38611.7	0.0
-32922.9	116412.3	-22979.3	38611.7	-123400.0	-26498.0
0.0	0.0	0.0	0.0	-26498.0	-46171.0

Lattice parameters (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.289	6.078	6.078	9.647	90.0	90.0	120.0
DFT	19.382	6.123	6.123	9.55	90.0	90.0	120.0

Elastic constants (Ni3Ti(D024)(x=0.25))

1	2	3	4	5	6
139.6	24.9	39.6	0.0	0.0	0.0
24.9	139.6	39.6	0.0	0.0	0.0
39.6	39.6	164.6	0.0	0.0	0.0
0.0	0.0	0.0	61.4	0.0	0.0
0.0	0.0	0.0	0.0	61.4	0.0
0.0	0.0	0.0	0.0	0.0	57.3

Lattice parameters (Al3Zr(D023)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.741	4.224	4.224	17.704	90.0	90.0	90.0
DFT	19.725	4.2	4.2	17.891	90.0	90.0	90.0

Elastic constants (Al3Zr(D023)(x=0.25))

1	2	3	4	5	6
148.2	56.2	49.5	0.0	0.0	0.0
56.2	148.2	49.5	0.0	0.0	0.0
49.5	49.5	105.4	0.0	0.0	0.0
0.0	0.0	0.0	45.6	0.0	0.0
0.0	0.0	0.0	0.0	45.6	0.0
0.0	0.0	0.0	0.0	0.0	73.0

Lattice parameters (AuCu(L10)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.354	3.601	3.601	3.601	90.0	90.0	90.0
DFT	23.343	3.601	3.601	3.601	90.0	90.0	90.0

Elastic constants (AuCu(L10)(x=0.50))

1	2	3	4	5	6
99.1	74.8	74.8	0.0	0.0	0.0
74.8	99.1	74.8	0.0	0.0	0.0
74.8	74.8	99.1	0.0	0.0	0.0
0.0	0.0	0.0	51.8	0.0	0.0
0.0	0.0	0.0	0.0	51.8	0.0
0.0	0.0	0.0	0.0	0.0	51.8

Lattice parameters (AlCu2Mn(L21)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.335	6.878	6.878	6.878	90.0	90.0	90.0
DFT	20.074	6.848	6.848	6.848	90.0	90.0	90.0

Elastic constants (AlCu2Mn(L21)(x=0.25))

1	2	3	4	5	6
22.2	82.5	82.5	0.0	0.0	0.0
82.5	22.2	82.5	0.0	0.0	0.0
82.5	82.5	22.2	0.0	0.0	0.0
0.0	0.0	0.0	-23.0	0.0	0.0
0.0	0.0	0.0	0.0	-23.0	0.0
0.0	0.0	0.0	0.0	0.0	-23.0